2-methyl-1-[1-(3-methylthiophene-2-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 346608
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)c2c(ccs2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C15H22N2OS/c1-11-6-8-19-14(11)15(18)16-9-13(10-16)17-7-4-3-5-12(17)2/h6,8,12-13H,3-5,7,9-10H2,1-2H3
• InChIKey: FZECXSKRGCLEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(3-methylthiophene-2-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(3-methylthiophene-2-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(3-methyl-2-thienyl)carbonyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9542055
• LogD (pH = 7.4): 2.5586574
• Log P: 2.871369
• 摩尔折射率: 79.142 cm^3
• 极化性: 30.230831 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2